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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Extreme fast charge aging: Effect of electrode loading and NMC composition on inhomogeneous degradation in graphite bulk and electrode/electrolyte interface

Empowering extreme fast charging (XFC) requires a comprehensive understanding of its application with advanced anode and cathode materials in lithium-ion batteries. No report exists for the full extent of limitations for the anode with crosstalk effect from paired cathode as well as Li plating due to electrode loading under XFC. In this study, a combination of cell testing and multiple length characterization is used to investigate XFC aging mechanism in cells with a low loading of 1.5 mAh cm -2 and high loading of 2.5 mAh cm -2 for graphite (Gr)/Ni-rich LiNi x Mn y Co 1-x-y O 2 (NMCs). Operando XRD mappings show 1.5 mAh cm -2 loadings result in higher strain in graphite for all three cathode types. Among the three NMC cathodes, the graphite from NMC532 and NMC811 cells show comparable strain. Scanning electron microscopy (SEM) images show distinct differences between 6-C-charged anodes in two loadings. Significantly increased electrode thickness can be seen due to more damage in the graphite bulk and accumulation of the electrolyte decomposition products in electrode pores. X-ray photoelectron spectroscopy (XPS) reveals both cathode chemistry and Li plating influence the non-uniform SEI composition on graphite surface. We report higher Ni content in NMC811 promotes the higher levels of salt decomposition on the SEI and formation of higher mass of electrolyte aging products.

25 ENERGY STORAGE↗
DOE OSTI2022

Quaternary structure independent folding of voltage-gated ion channel pore domain subunits

Every voltage-gated ion channel (VGIC) has a pore domain (PD) made from four subunits, each comprising an antiparallel transmembrane helix pair bridged by a loop. The extent to which PD subunit structure requires quaternary interactions is unclear. In this report we present crystal structures of a set of bacterial voltage-gated sodium channel (BacNa V ) 'pore only' proteins that reveal a surprising collection of non-canonical quaternary arrangements in which the PD tertiary structure is maintained. This context-independent structural robustness, supported by molecular dynamics simulations, indicates that VGIC-PD tertiary structure is independent of quaternary interactions. This fold occurs throughout the VGIC superfamily and in diverse transmembrane and soluble proteins. Strikingly, characterization of PD subunit-binding Fabs indicates that non-canonical quaternary PD conformations can occur in full-length VGICs. Together, our data demonstrate that the VGIC-PD is an autonomously folded unit. This property has implications for VGIC biogenesis, understanding functional states, de novo channel design, and VGIC structural origins.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1999

Rocket/Radar Sporadic-E Experiment Conducted during the El Coqui 2 Campaign

In order to investigate the complex electrodynamics and neutral-plasma coupling inherent to sporadic-E layers in the earth's mid-latitude ionosphere, a series of rocket/radar experiments were planned as part of the NASA El Coqui H Campaign from Tortuguero Launch Range, Puerto Rico, in March-April, 1998. The rocket experiments consisted of two pairs of "mother-daughter" payloads with limited apogees so that the payloads "hovered" in the sporadic-E region (95-125 km). Each payload pair included vector DC and AC electric field detectors, a highly accurate flux-gate DC magnetometer, an ion mass spectrometer, an ionization gauge, and spaced-electric field receivers to measure the wavelength and phase velocity of the unstable plasma waves. Separate rockets were included to simultaneously carry aloft TMA trails to measure the neutral wind and its velocity shear, believed responsible for the sporadic-E layer formation. In addition to the rocket experiments, incoherent scatter radar measurements of plasma density and drift velocity were gathered almost every night during the 3 week campaign. Continuous VHF backscatter radar operations were carried out from a site near Salinas, Puerto Rico, where 3-m backscatter echoes were observed associated with sporadic-E and other types of low altitude ionospheric layers. Other radars that operated during the campaign included an HF backscatter system near Ponce, Puerto Rico, and a second VHF backscatter radar set up near Aguadila Puerto Rico. On 24 March 1998, one of the instrumented rockets was launched, attaining an apogee of 129 km. The payloads successfully pierced an intense sporadic-E layer observed by both the Arecibo radar and the in-situ density and ion mass spectrometer probes. In-situ DC electric fields revealed very low (about 1-2 mV/m) ambient fields with small amplitude structures of the same order. No high frequency (short scale) waves were observed, consistent with the VHF backscatter observations at the time of the launch. An overview of the observations will be presented.

Pfaff, R.F.↗
DOE OSTI2023

Heavy-ion physics at the LHC

Heavy-ion collisions have been part of the programme of the LHC since its conception. The main nucleus–nucleus system is 208 82 + Pb + 208 82 + Pb . During the Runs 1 and 2, the LHC provided Pb+Pb collisions with centre-of-mass energy per nucleon pair √ s NN = 2.76 and 5.02 TeV, Xe+Xe with √ s NN = 5.44 TeV, and p+Pb with √ s NN = 5.02 and 8.16 TeV. The LHC performance with heavy-ion beams is described in Ref. 1. The ALICE detector was conceived to be dedicated to the study of heavy-ion collisions. The ATLAS and CMS experiments participated in the programme since the very beginning, and the LHCb experiment participated since the end of Run 1. Figure 1 shows event displays of Pb+Pb collisions from the four experiments.

Audurier, Benjamin↗
NASA NTRS1994

A search for upstream pressure pulses associated with flux transfer events: An AMPTE/ISEE case study

On September 19, 1984, the Active Magnetospheric Particle Tracers Explorers (AMPTE) United Kingdom Satellite (UKS) and Ion Release Module (IRM) and International Sun Earth Explorers (ISEE) 1 and 2 spacecraft passed outbound through the dayside magnetopause at about the same time. The AMPTE spacecraft pair crossed first and were in the near-subsolar magnetosheath for more than an hour. Meanwhile the ISEE pair, about 5 R(sub E) to the south, observed flux transfer event (FTE) signatures. We use the AMPTE UKS and IRM plasma and field observations of magnetosheath conditions directly upstream of the subsolar magnetopause to check whether pressure pulses are responsible for the FTE signatures seen at ISEE. Pulses in both the ion thermal pressure and the dynamic pressure are observed in the magnetosheath early on when IRM and UKS are close to the magnetopause, but not later. These large pulses appear to be related to reconnection going on at the magnetopause nearby. AMPTE magnetosheath data far from the magnetopause do not show a pressure pulse correlation with FTEs at ISEE. Moreover, the magnetic pressure and tension effects seen in the ISEE FTEs are much larger than any pressure effects seen in the magnetosheath. A superposed epoch analysis based on small-amplitude peaks in the AMPTE magnetosheath total static pressure (nkT + B(exp 2)/2 mu(sub 0)) hint at some boundary effects, less than 5 nT peak-to-peak variations in the ISEE 1 and 2 B(sub N) signature starting about 1 min after the pressure peak epoch. However, these variations are much smaller than the standard deviations of the B(sub N) field component. Thus the evidence from this case study suggests that upstream magnetosheath pressure pulses do not give rise to FTEs, but may produce very small amplitude signatures in the magnetic field at the magnetopause.

Elphic, R. C.↗
NASA NTRS1976

Limb-brightening observations from the OSO-7 satellite. II - Comparison of Abel-inverted intensities of Fe XIV and Fe XIII EUV emission lines with predictions

Intensities of Fe XIV and Fe XIII EUV emission lines obtained at coronal locations beyond the limb by the Goddard spectroheliograph on the OSO 7 satellite have been corrected for the wavelength dependence of the instrument's sensitivity and have been Abel-inverted to provide a valid comparison with theoretical predictions for each ion. Details of the Abel-inversion procedure are given, including explicit formulas for application of Bracewell's (1956) method. The intensity ratios of pairs of lines originating from a common level are compared with expected theoretical transition probability ratios over a range of heliocentric distance; deviations in some cases yield information about adjacent unclassified lines. Comparison of the observations with predictions for Fe XIV and Fe XIII shows generally good agreement, with a few interesting discrepancies that may imply a corresponding need for more accurate collisional excitation cross sections. The same comparison yields the variation of electron density with heliocentric radius for each ion separately; the two density functions are found to agree within a factor of three.

Kastner, S. O.↗
DOE OSTI2025

High resolution characterization of soil dissolved organic matter with FTICR-MS (Fourier-transform ion cyclotron resonance mass spectrometry) from soil samples in control and warming plots in Blodgett Forest, CA (2014 and 2018)

The pathways of carbon transport and loss through and from soils—soil organic matter (SOM) depolymerization to dissolved organic carbon and mineralization to carbon dioxide (CO2)—are fundamentally driven by microbial activity, which is strongly regulated by environmental conditions. As part of Lawrence Berkeley National Laboratory (LBNL) Terrestrial Ecosystem Science (TES) Belowground Biogeochemistry Science Focus Area (SFA), we have established a novel whole-soil long-term warming experiment at the University of California (UC) Blodgett Forest Research Station (Sierra Nevada) in 2014, where we study the role of biogeochemical, microbial and geochemical process interactions in SOM decomposition and stabilization.This package contains Fourier transform ion cyclotron resonance mass spectrometry (21 Tesla FTICR-MS) data measured in negative and positive ionization mode from water and methanol soil extracts. Soil samples were collected in 2014/06/03 and 2018/06/04 from 3 replicated paired plots that had been subjected to experimental warming since June 2014 to simulate a predicted climate change scenario for northern California. The following files are included: (1) fticr_neg_h2oMeoh_data_raw.csv: raw data from combined water (H2O) and methanol (MeOH) extracts in negative ion mode, (2) fticr_neg_h2oMeoh_data_processed.csv: processed data from combined water (H2O) and methanol (MeOH) extracts in negative ion mode, (3) fticr_neg_metadata.csv: metadata for samples/measurements in negative ion mode, (4) fticr_pos_h2oMeoh_data_raw.csv: raw data from combined water (H2O) and methanol (MeOH) extracts in positive ion mode, (5) fticr_pos_h2oMeoh_data_processed.csv: processed data from combined water (H2O) and methanol (MeOH) extracts in positive ion mode, (6) fticr_pos_metadata.csv: metadata for samples/measurements in positive ion mode.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1972

Stark profiles of forbidden and allowed transitions in a dense, laser produced helium plasma.

Comparisons of experimental and theoretical Stark profiles of the allowed 2(1)P-3(1)D helium line at 6678 A and of the forbidden 2(1)P-3(1)P component at 6632 A in a dense plasma were carried out. The plasma was produced by optical breakdown of helium by means of a repetitive, high power CO2 laser. The allowed line shows good agreement with conventional theory, but discrepancies are found around the centre of the forbidden component. When normally neglected ion motions are taken into consideration, the observed discrepancies are partially removed. Tables of the Stark profiles for the pair of lines are given.

Ya'akobi, B.↗
NASA NTRS1972

Coronal survey in X-rays of O VII and Ne IX.

Results of a rocket experiment flown on Apr. 29, 1971, in which a survey of the solar corona was carried out with a pair of collimated Bragg spectrometers to study the resonance, intersystem, and forbidden line emission from the helium-like ions O vii (22 A) and Ne ix (13 A). The observed X-ray emission came from the general corona, seven plage regions, and one dynamic feature - the late stage of a small flare. From the intensity of the O vii and Ne ix resonance lines the electron temperature and emission measure of the individual emitting regions are derived on the basis of two models, one in which the region is assumed to be isothermal and another in which the emission measure decreases exponentially with increasing temperature. The latter model, which is the most adequate of the two, yields for the electron temperature of the time-varying feature 2,000,000 to 3,000,000 K, for the other active regions 1,500,000 to 2,500,000 K, and for the general corona 1,300,000 to 1,700,000 K. The Ne ix emitting regions are about 1.5 times as hot as the O vii regions.

Acton, L. W.↗
NASA NTRS1990

Theoretical study of polarizabilities and hyperpolarizabilities of Ne, HF, F(-), and OH(-)

Theoretical calculations are presented for the polarizability parameters through the fourth power of an applied static electric field for Ne and HF and through the second power in the field for the negative ions F(-) and OH(-). Large Gaussian basis sets are employed and electron correlation is incorporated using the modified coupled pair functional (MCPF) method and for Ne and HF using coupled-cluster single- and double-excitation (CCSD) methods with two approaches of including the effect of triple excitations. The MCPF method is found to perform well in relation to the more rigorous CCSD method.

Chong, Delano P.↗
NASA NTRS1995

Analysis of plasma measurements for the Geotail mission

The first phase of the Geotail mission, an exploration of the distant magnetotail, was successfully concluded in October 1994. Geotail is currently engaged in a survey of plasmas at distances from Earth approximately 10 to 30 R(sub E). Throughout the mission the Comprehensive Plasma Instrumentation has functioned well with successful return of data. The analysis of the CPI measurements has resulted in a series of publications, and research efforts are ongoing. Research topics include interaction of the magnetotail with the fields and plasmas of the solar wind, steady-state magnetic reconnection in the distant magnetotail at a neutral line bounded by a pair of slow-mode magnetohydrodynamic shocks, development and evolution of plasmoids in magnetotail and magnetospheric substorms, and cold ion beams coexisting as distinct components in the presence of hot plasma-sheet plasmas.

Frank, Louis A.↗
NASA NTRS2008

Photocatalytic Coatings for Exploration and Spaceport Design

This project developed self-cleaning photocatalytic coatings that remove contamination without human intervention. The coatings chemically remove organic contaminants and leave no residue. The photocatalyst will not negatively affect other coating properties, especially corrosion resistance. Titanium dioxide, TiO2, is an extremely popular photocatalyst because of its chemical stability, nontoxicity, and low cost. TiO2 is commonly used in the photocatalytic oxidation of organic matter or pollutants in the gas and liquid phases. However, TiO2 does have some drawbacks. It has limited light absorption because of its large band-gap and suffers from a photonic efficiency of less than 10 percent for organic degradation. Dopants can lower the band-gap and improve efficiency. Since the photocatalytically active form of TiO2 is a nanocrystalline powder, it can be difficult to make a robust coating with enough catalyst loading to be effective. Photocatalysts become active when certain light energy is absorbed. When photons with an energy greater than the band-gap, Eg, (wavelengths shorter than 400 nm) impinge upon the surface of the TiO2, an electron-hole pair is formed. The electron-hole pair oxidizes adsorbed substances either directly or via reactive intermediates that form on the surface, such as hydroxyl radicals (OH) or superoxide ions (O2-). Several factors can influence the band-gap energy of TiO2, two of which are crystal structure and impurities. TiO2 exists as three crystal structures brookite, anatase, and rutile that can be controlled via heat treatment. Anatase is the most photocatalytically active crystal form of TiO2. Doping TiO2 with impurities can alter its band-gap energy, as well as its effectiveness as a catalyst. Depending on their size, dopant atoms can occupy either the substitutional or interstitial lattice positions. Atoms that are relatively large will assume the interstitial positions and create a much greater energy disturbance in the crystal than will smaller atoms that take on the substitutional positions. This energy disturbance narrows the band-gap and thus allows photons with longer wavelengths and smaller energies (such as those in the visible-light spectrum) to create electron-hole pairs. Raman spectroscopy was performed for the purpose of determining the crystal structure and the degree of crystallinity of the TiO2 particles. Reflectance measurements indicated the wavelengths of light absorbed by the different catalysts.

Source record↗
NASA NTRS1991

Microanalysis of extended-test xenon hollow cathodes

Four hollow cathode electron sources were analyzed via boroscopy, scanning electron microscopy, energy dispersive x ray analysis, and x ray diffraction analysis. These techniques were used to develop a preliminary understanding of the chemistry of the devices that arise from contamination due to inadequate feed-system integrity and improper insert activation. Two hollow cathodes were operated in an ion thruster simulator at an emission current of 23.0 A for approximately 500 hrs. The two tests differed in propellant-feed systems, discharge power supplies, and activation procedures. Tungsten deposition and barium tungstate formation on the internal cathode surfaces occurred during the first test, which were believed to result from oxygen contamination of the propellant feed-system. Consequently, the test facility was upgraded to reduce contamination, and the test was repeated. The second hollow cathode was found to have experienced significantly less tungsten deposition. A second pair of cathodes examined were the discharge and the neutralizer hollow cathodes used in a life-test of a 30-cm ring-cusp ion thruster at a 5.5 kW power level. The cathodes' test history was documented and the post-test microanalyses are described. The most significant change resulting from the life-test was substantial tungsten deposition on the internal cathode surfaces, as well as removal of material from the insert surface. In addition, barium tungstate and molybdate were found on insert surfaces. As a result of the cathode examinations, procedures and approaches were proposed for improved discharge ignition and cathode longevity.

Verhey, Timothy R.↗
DOE OSTI2025

Tetrahedral Tilting and Lithium‐Ion Transport in Halide Argyrodites Prepared by Rapid, Microwave‐Assisted Synthesis

Abstract This study demonstrates a rapid, dry, microwave‐assisted (MW) synthesis method that enables preparation of halide argyrodites ( , , ) in less than 20 min. The structures and ion transport properties of the resulting materials are compared with those synthesized by conventional solid‐state synthesis methods. The microwave‐assisted method leads to increased site disorder and elevated Arrhenius prefactors (), which lead to an order of magnitude improvement in the 30 ionic conductivity of MW‐. X‐ray pair distribution function analysis (XPDF) reveals significant rotational disorder of the units, which is impacted by the synthesis method, choice of halide, and presence of / site disorder. These rotational displacements are strongly correlated with ion transport, specifically and entropy of migration (). Overall, this study demonstrates a rapid synthesis route for preparing high‐quality halide argyrodite solid‐state electrolytes in less than 20 min, and further unravels atomistic insights into the interplay of structural disorder, rotational dynamics, and ion transport mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

From Cation Order to Disorder: Unlocking Ion Transport Pathways in Li–Zn–Zr–Cl Halospinels

Lithium metal chloride halospinels of the general formula Li 2 MCl 4 are a promising class of earth-abundant ion conductors for all-solid-state batteries. However, poor roomtemperature ionic conductivity has historically limited their use in practical applications. Here, we substitute Zr 4+ into Li 2 ZnCl 4 along the series Li 2−2x/3 Zn 1−x Zr 2x/3 Cl 4 (x = 0, 0.1, 0.3, 0.4, 0.6, 0.9, and 1.0) to understand how cation disorder and vacancy tuning impact ion transport in “normal” halospinels. Aliovalent Zr 4+ substitution increases ionic conductivity by nearly 5 orders of magnitude, from 1.320(3) × 10 −9 S cm −1 in Li 2 ZnCl 4 to 6.74(1)× 10 −5 S cm −1 for x = 0.6. Average and local structure characterization through synchrotron X-ray diffraction (SXRD) and neutron pair distribution function (nPDF) analysis reveal that Zr 4+ redistributes the Zn 2+ and Li + sublattices into previously unoccupied interstitial sites, which form new low-energy hopping pathways that facilitate ion transport. We rationalize the dramatic rearrangement of the cation local structure by considering the coordination preferences of the cations and the potential electrostatic penalties incurred by the higher-valent Zr 4+ cations. This work delivers an atomistic understanding of substitution-induced cation disorder and ion transport properties in a new family of earth-abundant halospinels.

Cardoza, Abby M. [Colorado School of Mines, Golden↗
DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗
DOE OSTI2025

OzMALDI: A Gas-Phase, In-Source Ozonolysis Reaction for Efficient Double-Bond Assignment in Mass Spectrometry Imaging with Matrix-Assisted Laser Desorption/Ionization

Lipids make up an important class of biomolecules with diverse structures and varied chemical functions. This diversity is a major challenge in chemical analysis and limits our understanding of biological functions and regulation. A major way lipid isomers differ is by double-bond (db) position, and analyzing db-isomers is especially challenging for mass spectrometry imaging (MSI). Ozonolysis can be used to determine the dbposition and has been paired with MSI before. However, previous techniques require increased analysis time to allow for gas-phase reactions within an ion trap or ion mobility cell or additional sample preparation time to allow for offline ozonation. Here, we introduce a new ozonolysis method inside the matrix-assisted laser desorption-ionization (MALDI) source, termed OzMALDI, that simultaneously produces ozonides from all unsaturated lipids. This allows us to determine db-positions without adding additional reaction time while maintaining the high mass resolution provided by Orbitrap MS. This new technique is especially effective at determining multiple db-positions in lipids containing polyunsaturated fatty acids, which is a limitation of many previous techniques. OzMALDI-MSI was applied to the analysis of rat brain and genetically engineered Camelina and soybean seed samples, demonstrating the utility of this method and uncovering novel biological information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Cation coordination polyhedra lead to multiple lengthscale organization in aqueous electrolytes

Understanding multiple lengthscale correlations in the pair distribution functions (PDFs) of aq. electrolytes is a persistent challenge. Here, the coordination chemistry of polyoxoanions supports an ion-network of cation-coordination polyhedra in NaNO 3(aq) and NaNO 2(aq) that induce long-range solution structure. Further, oxygen correlations associated with Na + -coordination polyhedra have two characteristics lengthscales; 3.5–5.5 Å and 5.5–7.5 Å, the latter solely associated oligomers. The PDF contraction between 5.5–7.5 Å observed in many electrolytes is attributed to the distinct O···O correlation found in dimers and dimer subunits within oligomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗